Results 21 to 30 of about 119,327 (256)
Drug Discovery Today: Technologies, 2006 Although the term virtual screening as the in silico analog of high throughput screening has been coined only a decade ago, virtual screening is now a widespread lead identification method in the pharmaceutical industry. A myriad of different methods have been developed exploiting the growing library of target structures and assay data as a basis for ...
Muegge, Ingo, Oloff, Scott
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Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]
PLoS ONE, 2011 BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer +5 more
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Virtual Screening with Gnina 1.0
Molecules, 2021 Virtual screening—predicting which compounds within a specified compound library bind to a target molecule, typically a protein—is a fundamental task in the field of drug discovery.
Jocelyn Sunseri, David Ryan Koes
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Journal of Cheminformatics, 2010 Background Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters.
Abreu Rui MV +3 more
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A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability
Molecules, 2019 Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ...
Weixing Dai, Dianjing Guo
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Optimal decision-making in high-throughput virtual screening pipelines
Patterns, 2023 Summary: The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design.
Hyun-Myung Woo +6 more
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Huli yanjiu, 2023 This study introduced the application status of screening tools based on virtual reality technology in the elderly with mild cognitive impairment at home and abroad，and analyzed the advantages and disadvantages of screening tools based on virtual reality
LI Yucan +6 more
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Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
Molecules, 2019 Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps
Andrea Scarpino +7 more
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VSFlow: an open-source ligand-based virtual screening tool
Journal of Cheminformatics, 2023 Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Sascha Jung +2 more
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METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING
Computational and Structural Biotechnology Journal, 2013 Developing new medical drugs is expensive. Among the first steps is a screening process, in which molecules in existing chemical libraries are tested for activity against a given target. This requires a lot of resources and manpower.
Thomas G. Kristensen +2 more
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